5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole

C18H21F2N3O3S — CID 155681898

IUPAC5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(C)c(-c2noc(C3C(F)(F)C34CCN(S(C)(=O)=O)CC4)n2)c1
InChIInChI=1S/C18H21F2N3O3S/c1-11-4-5-12(2)13(10-11)15-21-16(26-22-15)14-17(18(14,19)20)6-8-23(9-7-17)27(3,24)25/h4-5,10,14H,6-9H2,1-3H3
InChIKeyGBRKQBCEUJHUMB-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.13
Rot. Bonds3

About 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole

5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole (PubChem CID 155681898) has the molecular formula C18H21F2N3O3S and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole
PubChem CID155681898
Molecular FormulaC18H21F2N3O3S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(C)c(-c2noc(C3C(F)(F)C34CCN(S(C)(=O)=O)CC4)n2)c1
InChIInChI=1S/C18H21F2N3O3S/c1-11-4-5-12(2)13(10-11)15-21-16(26-22-15)14-17(18(14,19)20)6-8-23(9-7-17)27(3,24)25/h4-5,10,14H,6-9H2,1-3H3
InChIKeyGBRKQBCEUJHUMB-UHFFFAOYSA-N
XLogP3.13
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole (CID 155681898) is 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole is Cc1ccc(C)c(-c2noc(C3C(F)(F)C34CCN(S(C)(=O)=O)CC4)n2)c1.
What is the InChIKey of 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole?
The InChIKey is GBRKQBCEUJHUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3S/c1-11-4-5-12(2)13(10-11)15-21-16(26-22-15)14-17(18(14,19)20)6-8-23(9-7-17)27(3,24)25/h4-5,10,14H,6-9H2,1-3H3.
What are the key properties of 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole?
5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole has a molecular weight of 397.45 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoro-6-methylsulfonyl-6-azaspiro[2.5]octan-1-yl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 155681898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).